[3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate

C19H18O6 — CID 174450437

IUPAC[3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C19H18O6/c1-2-17(21)25-18(22)10-11-24-14-8-9-15(16(20)12-14)19(23)13-6-4-3-5-7-13/h2-9,12,18,20,22H,1,10-11H2
InChIKeyNOTCDYLDNJDLCF-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.44
Rot. Bonds8

About [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate

[3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate (PubChem CID 174450437) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate
PubChem CID174450437
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name[3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OC(O)CCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C19H18O6/c1-2-17(21)25-18(22)10-11-24-14-8-9-15(16(20)12-14)19(23)13-6-4-3-5-7-13/h2-9,12,18,20,22H,1,10-11H2
InChIKeyNOTCDYLDNJDLCF-UHFFFAOYSA-N
XLogP2.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate (CID 174450437) is [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate is C=CC(=O)OC(O)CCOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate?
The InChIKey is NOTCDYLDNJDLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-2-17(21)25-18(22)10-11-24-14-8-9-15(16(20)12-14)19(23)13-6-4-3-5-7-13/h2-9,12,18,20,22H,1,10-11H2.
What are the key properties of [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate?
[3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate has a molecular weight of 342.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzoyl-3-hydroxyphenoxy)-1-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 174450437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).